tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

C29H32Cl2FN7O4S — CID 139345781

About tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate

tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (PubChem CID 139345781) has the molecular formula C29H32Cl2FN7O4S and a molecular weight of 664.59 g/mol. Its IUPAC name is tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

Molecular Properties

• Compound Name: tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• PubChem CID: 139345781
• Molecular Formula: C29H32Cl2FN7O4S
• Molecular Weight: 664.59 g/mol
• Exact Mass: 663.16
• IUPAC Name: tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate
• SMILES: CSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)nc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1
• InChI: InChI=1S/C29H32Cl2FN7O4S/c1-29(2,3)43-28(40)38-10-8-37(9-11-38)25-16-13-20(30)34-26(23(16)35-27(36-25)44-4)42-24-17-15-33-39(21-7-5-6-12-41-21)19(17)14-18(32)22(24)31/h13-15,21H,5-12H2,1-4H3
• InChIKey: ZKLKAHHLIXTIFR-UHFFFAOYSA-N
• XLogP: 7.09
• TPSA: 107.73 Ų
• H-Bond Acceptors: 11
• Rotatable Bonds: 5
• Heavy Atoms: 44
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	664.59
LogP ≤ 5	7.09
H-Bond Donors ≤ 5	0
H-Bond Acceptors ≤ 10	11

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The IUPAC name of tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate (CID 139345781) is tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate.

What is the SMILES notation for tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The canonical SMILES for tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is CSc1nc(N2CCN(C(=O)OC(C)(C)C)CC2)c2cc(Cl)nc(Oc3c(Cl)c(F)cc4c3cnn4C3CCCCO3)c2n1.

What is the InChIKey of tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

The InChIKey is ZKLKAHHLIXTIFR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H32Cl2FN7O4S/c1-29(2,3)43-28(40)38-10-8-37(9-11-38)25-16-13-20(30)34-26(23(16)35-27(36-25)44-4)42-24-17-15-33-39(21-7-5-6-12-41-21)19(17)14-18(32)22(24)31/h13-15,21H,5-12H2,1-4H3.

What are the key properties of tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate?

tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate has a molecular weight of 664.59 g/mol, XLogP of 7.09, 5 rotatable bonds, 0 hydrogen bond donors, and 11 hydrogen bond acceptors.

Where does this data come from?

All data for tert-butyl 4-[6-chloro-8-[5-chloro-6-fluoro-1-(oxan-2-yl)indazol-4-yl]oxy-2-methylsulfanylpyrido[3,4-d]pyrimidin-4-yl]piperazine-1-carboxylate is sourced from PubChem (CID 139345781), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).